2-chloro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-5-nitrobenzamide , CAS No.313393-87-2

CAS: 313393-87-2 Cat. No.: C977452 Peso molecular: 409.800

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C=CC=C2C3=CSC(=N3)NC(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl
• IUPAC Name: 2-chloro-N-(4-naphthalen-1-yl-1,3-thiazol-2-yl)-5-nitrobenzamide
• InChIKey: XMJGEFRNAXUMGQ-UHFFFAOYSA-N
• INCHI: 1S/C20H12ClN3O3S/c21-17-9-8-13(24(26)27)10-16(17)19(25)23-20-22-18(11-28-20)15-7-3-5-12-4-1-2-6-14(12)15/h1-11H,(H,22,23,25)
• Peso molecular: 409.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes 2,4-disubstituted thiazoles Aryl chlorides Vinylogous halides Heteroaromatic compounds Secondary carboxylic acid amides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthalene - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Nitrobenzene - Benzoic acid or derivatives - Benzamide - Benzoyl - Nitroaromatic compound - Chlorobenzene - Halobenzene - 2,4-disubstituted 1,3-thiazole - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Heteroaromatic compound - Vinylogous halide - Thiazole - Azole - Organic nitro compound - C-nitro compound - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic oxide - Organopnictogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Peso molecular: 409.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 409.029 Da
• Monoisotopic Mass: 409.029 Da
• Topological Polar Surface Area: 116.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 590.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1